1-(5-bromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine

C15H14BrF3N2O2S2 — CID 1314101

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESO=S(=O)(c1ccc(Br)s1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H14BrF3N2O2S2/c16-13-4-5-14(24-13)25(22,23)21-8-6-20(7-9-21)12-3-1-2-11(10-12)15(17,18)19/h1-5,10H,6-9H2
InChIKeyHCGSUVSKUTYGCP-UHFFFAOYSA-N
MW455.32 g/mol
LogP4.04
Rot. Bonds3

About 1-(5-bromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine

1-(5-bromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 1314101) has the molecular formula C15H14BrF3N2O2S2 and a molecular weight of 455.32 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID1314101
Molecular FormulaC15H14BrF3N2O2S2
Molecular Weight455.32 g/mol
Exact Mass453.96
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESO=S(=O)(c1ccc(Br)s1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H14BrF3N2O2S2/c16-13-4-5-14(24-13)25(22,23)21-8-6-20(7-9-21)12-3-1-2-11(10-12)15(17,18)19/h1-5,10H,6-9H2
InChIKeyHCGSUVSKUTYGCP-UHFFFAOYSA-N
XLogP4.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine (CID 1314101) is 1-(5-bromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine is O=S(=O)(c1ccc(Br)s1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is HCGSUVSKUTYGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF3N2O2S2/c16-13-4-5-14(24-13)25(22,23)21-8-6-20(7-9-21)12-3-1-2-11(10-12)15(17,18)19/h1-5,10H,6-9H2.
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine?
1-(5-bromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 455.32 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 1314101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).